2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile

C13H17N3 — CID 68945856

IUPAC2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
SMILESCN1CCN(c2cccc(CC#N)c2)CC1
InChIInChI=1S/C13H17N3/c1-15-7-9-16(10-8-15)13-4-2-3-12(11-13)5-6-14/h2-4,11H,5,7-10H2,1H3
InChIKeyAPERFKNSIPAAPP-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.50
Rot. Bonds2

About 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile

2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile (PubChem CID 68945856) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
PubChem CID68945856
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
SMILESCN1CCN(c2cccc(CC#N)c2)CC1
InChIInChI=1S/C13H17N3/c1-15-7-9-16(10-8-15)13-4-2-3-12(11-13)5-6-14/h2-4,11H,5,7-10H2,1H3
InChIKeyAPERFKNSIPAAPP-UHFFFAOYSA-N
XLogP1.50
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-ol
CID 117368545
1-[3-[(2,6-dichlorophenyl)methyl]phenyl]-4-methylpiperazine
CID 174744693
1-[3-[(4-tert-butylphenyl)methyl]phenyl]-4-methylpiperazine
CID 174744546
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
6-[3-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 21404596
(E)-3-[3-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-amine
CID 117335129
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
1-methyl-4-[3-(2H-triazol-4-yl)phenyl]piperazine
CID 175938497

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile (CID 68945856) is 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile is CN1CCN(c2cccc(CC#N)c2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile?
The InChIKey is APERFKNSIPAAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-15-7-9-16(10-8-15)13-4-2-3-12(11-13)5-6-14/h2-4,11H,5,7-10H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile?
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 68945856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).